5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione

C20H16N2O4S — CID 151324771

IUPAC5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(c2cccc3c2ccn3Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H16N2O4S/c1-21-19(23)18(27-20(21)24)14-3-2-4-15-13(14)7-8-22(15)10-12-5-6-16-17(9-12)26-11-25-16/h2-9,18H,10-11H2,1H3
InChIKeyOHEZLIWCJPHQGU-UHFFFAOYSA-N
MW380.43 g/mol
LogP3.78
Rot. Bonds3

About 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione

5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione (PubChem CID 151324771) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione
PubChem CID151324771
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione
SMILESCN1C(=O)SC(c2cccc3c2ccn3Cc2ccc3c(c2)OCO3)C1=O
InChIInChI=1S/C20H16N2O4S/c1-21-19(23)18(27-20(21)24)14-3-2-4-15-13(14)7-8-22(15)10-12-5-6-16-17(9-12)26-11-25-16/h2-9,18H,10-11H2,1H3
InChIKeyOHEZLIWCJPHQGU-UHFFFAOYSA-N
XLogP3.78
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1,3-thiazolidine-2,4-dione
CID 6558130
(3aS,7aS)-2-(1,3-benzodioxol-5-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 51530848
1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenyl)methyl]pyrazine-2,3-dione
CID 95917617
4-[[4-(3-methyl-2,5-dioxo-1,3-thiazolidin-4-yl)indol-1-yl]methyl]benzoic acid
CID 22439760
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
1-(1,3-benzodioxol-5-ylmethyl)-3-(ethylamino)pyrrolidin-2-one
CID 62906981
1-(1,3-benzodioxol-5-ylmethyl)-2-methylimidazole
CID 45097499
(3S)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-methylpyrrolidine-2,5-dione
CID 793963
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-nitrosoisoquinolin-1-one
CID 89014611
6-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 5045825
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597
3-(1,3-benzodioxol-5-ylmethyl)-2-(2-chlorophenyl)-1,3-thiazolidin-4-one
CID 3862621

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione (CID 151324771) is 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione is CN1C(=O)SC(c2cccc3c2ccn3Cc2ccc3c(c2)OCO3)C1=O.
What is the InChIKey of 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
The InChIKey is OHEZLIWCJPHQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-21-19(23)18(27-20(21)24)14-3-2-4-15-13(14)7-8-22(15)10-12-5-6-16-17(9-12)26-11-25-16/h2-9,18H,10-11H2,1H3.
What are the key properties of 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione?
5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione has a molecular weight of 380.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-benzodioxol-5-ylmethyl)indol-4-yl]-3-methyl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 151324771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).